摘要：The 'missing Xe paradox' is one of the phenomena at the Earth's atmosphere. Studying the 'missing Xe paradox' will provide insights into a chemical reaction of Xe with C. We search the ground-state structure candidates of xenon carbides using the Universal Structure Predictor: Evolutionary Xtallography (USPEX) code, which has been successfully applied to a variety of systems. We predict that XeC 2 is the most stable among the convex hull. We find that the I[Formula: see text]2m structure of XeC 2 is the semiconducting phase. Accurate electronic structures of tetragonal XeC 2 have been calculated using a hybrid density functionals HSE06, which gives larger more accurate band gap than a GGA-PBE exchange-correlation functional. Specifically, we find that the I[Formula: see text]2m structure of XeC 2 is a dynamically stable structure at high pressure. We also predict that the P6/mmm structure of XeC 2 is the superconducting phase with a critical temperature of 38 K at 200 GPa. The ground-state structure of xenon carbides is of critical importance for understanding in the missing Xe. We discuss the inference of the stable structures of XeC 2 . The accumulation of electrons between Xe and C led to the stability by investigating electron localization function (ELF).
